Vibrational Frequencies calculated at M06-2X/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3885 |
3885 |
26.27 |
|
|
|
2 |
A1 |
1913 |
1913 |
564.28 |
|
|
|
3 |
A1 |
1315 |
1315 |
34.41 |
|
|
|
4 |
A1 |
1020 |
1020 |
15.66 |
|
|
|
5 |
A1 |
562 |
562 |
5.92 |
|
|
|
6 |
A2 |
512 |
512 |
0.00 |
|
|
|
7 |
B1 |
825 |
825 |
68.93 |
|
|
|
8 |
B1 |
583 |
583 |
238.74 |
|
|
|
9 |
B2 |
3883 |
3883 |
210.63 |
|
|
|
10 |
B2 |
1504 |
1504 |
189.89 |
|
|
|
11 |
B2 |
1198 |
1198 |
445.45 |
|
|
|
12 |
B2 |
624 |
624 |
56.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8912.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8912.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.511 |
|
|
|
2 |
O |
-0.405 |
|
|
|
3 |
O |
-0.338 |
|
|
|
4 |
O |
-0.338 |
|
|
|
5 |
H |
0.285 |
|
|
|
6 |
H |
0.285 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.053 |
0.053 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.849 |
0.000 |
0.000 |
y |
0.000 |
-13.976 |
0.000 |
z |
0.000 |
0.000 |
-28.722 |
|
Traceless |
| x | y | z |
x |
-0.500 |
0.000 |
0.000 |
y |
0.000 |
11.309 |
0.000 |
z |
0.000 |
0.000 |
-10.809 |
|
Polar |
3z2-r2 | -21.619 |
x2-y2 | -7.873 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.706 |
0.000 |
0.000 |
y |
0.000 |
3.551 |
0.000 |
z |
0.000 |
0.000 |
3.292 |
<r2> (average value of r
2) Å
2
<r2> |
59.844 |
(<r2>)1/2 |
7.736 |